Molecular electronics and first-principles methods

Details Molecular electronics and first-principles methods Molecular electronics and first-principles methods

2003-01-15

arxiv.org/abs/cond-mat/0301270v1

Physics

Condensed Matter

Materials Science

Lecture notes of tutorial given at the Summer School Nicolas Cabrera on "Molecular Electronics" held in Miraflores (Spain), Se

Scientific paper

We discuss the key steps that have to be followed to calculate coherent quantum transport in molecular and atomic-scale systems, making emphasis on the ab-initio Gaussian Embedded Cluster Method recently developed by the authors. We present various results on a simple system such as a clean Au nanocontact and the same nanocontact in the presence of hydrogen that illustrate the applicability of this method in the study and interpretation of a large range of experiments in the field of molecular electronics.

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